2-(4,6-Dihydroxycyclohex-2-en-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: c48b04b5-3ffe-4304-831a-4bd09b966684
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-(4,6-dihydroxycyclohex-2-en-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C1C(C=CC(C1O)OC2C(C(C(C(O2)CO)O)O)O)O
• SMILES (Isomeric): C1C(C=CC(C1O)OC2C(C(C(C(O2)CO)O)O)O)O
• InChI: InChI=1S/C12H20O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-1-5(14)3-6(7)15/h1-2,5-18H,3-4H2
• InChI Key: FSZLXNSBZLJIOC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₈
• Molecular Weight: 292.28 g/mol
• Exact Mass: 292.11581759 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: -2.70
• Atomic LogP (AlogP): -3.15
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8750	87.50%
Caco-2	-	0.8833	88.33%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6353	63.53%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.9246	92.46%
OATP1B3 inhibitior	+	0.9560	95.60%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9893	98.93%
P-glycoprotein inhibitior	-	0.9294	92.94%
P-glycoprotein substrate	-	0.9627	96.27%
CYP3A4 substrate	-	0.5191	51.91%
CYP2C9 substrate	-	0.8080	80.80%
CYP2D6 substrate	-	0.8176	81.76%
CYP3A4 inhibition	-	0.9225	92.25%
CYP2C9 inhibition	-	0.9576	95.76%
CYP2C19 inhibition	-	0.9198	91.98%
CYP2D6 inhibition	-	0.9299	92.99%
CYP1A2 inhibition	-	0.9571	95.71%
CYP2C8 inhibition	-	0.9205	92.05%
CYP inhibitory promiscuity	-	0.8803	88.03%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7276	72.76%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9840	98.40%
Skin irritation	-	0.8564	85.64%
Skin corrosion	-	0.9608	96.08%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5284	52.84%
Micronuclear	-	0.7282	72.82%
Hepatotoxicity	-	0.7802	78.02%
skin sensitisation	-	0.8923	89.23%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.7035	70.35%
Acute Oral Toxicity (c)	IV	0.4725	47.25%
Estrogen receptor binding	-	0.8390	83.90%
Androgen receptor binding	-	0.6852	68.52%
Thyroid receptor binding	-	0.5627	56.27%
Glucocorticoid receptor binding	-	0.6865	68.65%
Aromatase binding	-	0.6036	60.36%
PPAR gamma	+	0.5466	54.66%
Honey bee toxicity	-	0.7359	73.59%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.7391	73.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.59%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.49%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	86.78%	95.93%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.72%	95.83%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.62%	97.25%

Plants that contains it

• Itoa orientalis

Cross-Links

• PubChem: 74342660
• LOTUS: LTS0219178
• wikiData: Q105000931